Dipotassium 16,17-dimethoxyanthra[9,1,2-cde]benzo[rst]pentaphene-5,10-diyl disulfate

CAS Number: 85391-40-8

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COc(c(c1c2c3ccc1c1ccc45)c(c(OC)c6)c1c5c6c(cccc1)c1c4OS([O-])(=O)=O)cc2c(cccc1)c1c3OS([O-])(=O)=O.[K+].[K+]

Molecule Information

Mutagenic: high Tumorigenic: high Irritant: high

Formula

K.K.C36H20O10S2

Molecular Weight

676.677

Drug-likeness

-6.4958

CAS

85391-40-8

InChI key

CFVXMXZGZYHLRH-UHFFFAOYSA-L

SMILES

COc(c(c1c2c3ccc1c1ccc45)c(c(OC)c6)c1c5c6c(cccc1)c1c4OS([O-])(=O)=O)cc2c(cccc1)c1c3OS([O-])(=O)=O.[K+].[K+]

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

high

Tumorigenic

high

Handling Watch

Irritant: high | Reproductive effective: none

Molecule Information
Related CAS

Property	Value
CAS Number	85391-40-8
Molecule Name	Dipotassium 16,17-dimethoxyanthra[9,1,2-cde]benzo[rst]pentaphene-5,10-diyl disulfate
Molecular Formula	K.K.C36H20O10S2
SMILES	COc(c(c1c2c3ccc1c1ccc45)c(c(OC)c6)c1c5c6c(cccc1)c1c4OS([O-])(=O)=O)cc2c(cccc1)c1c3OS([O-])(=O)=O.[K+].[K+]
InChI	InChI=1S/C36H22O10S2.2K/c1-43-27-15-25-17-7-3-5-9-21(17)35(45-47(37,38)39)23-13-11-19-20-12-14-24-30-26(18-8-4-6-10-22(18)36(24)46-48(40,41)42)16-28(44-2)34(32(20)30)33(27)31(19)29(23)25;;/h3-16H,1-2H3,(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2
InChI Key	CFVXMXZGZYHLRH-UHFFFAOYSA-L
CanonicalSyTyLFy	caf28973b1c414a2
TotalMolweight	754.873
Molecular Weight	676.677
MonoisotopicMass	676.04979
CLogP	3.5498
CLogS	-11.832
H Acceptors	10
TotalSurfaceArea	437.96
Relative PSA	0.28706
PolarSurfaceArea	168.08
Drug-likeness	-6.4958
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	high
Shape Index	0.33333
Molecula Flexibility	0.14772
Molecular Complexity	1.0555
Fragments	3
Non HAtoms	48
NonCHAtoms	12
Electronegative Atoms	12
Rotatable Bond	6
Rings Closures	9
Small Rings	9
Aromatic Rings	9
Aromatic Atoms	34
Sp3Atoms	10
Symmetricatoms	25
AcidicOxygens	2

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100-28-7	high	low	low	C7H4N2O3	164.12	-21.552	ChemrytIQ
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100004-92-0	none	none	none	C16H11NO2	249.268	-1.5746	ChemrytIQ
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